GENERAL INFO

Title: 000053365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1000.34663490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4432 1.1501 0.8411 1.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3547 -133.8428 -140.5949 -1.3877 2.7111 2.7861

JOB |

Energies

Energy Value Units
SCF Done: -1000.34650406 Eh
Zero-point correction 0.444858 Eh
Thermal correction to Energy 0.466251 Eh
Thermal correction to Enthalpy 0.467195 Eh
Thermal correction to Gibbs Free Energy 0.392552 Eh
Sum of electronic and zero-point Energies -999.901646 Eh
Sum of electronic and thermal Energies -999.880253 Eh
Sum of electronic and thermal Enthalpies -999.879309 Eh
Sum of electronic and thermal Free Energies -999.953952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4126 1.2238 0.7473 1.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3732 -133.5634 -141.0479 -1.8145 2.5986 2.3813

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